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LiNd4Y5

Alexandria ALEX

Alex-ID: agm006113699 · Space group: P4/mmm (#123)

Basic Information

Formula
LiNd4Y5
Alex-ID
agm006113699
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
321.93
ų
Cell a
3.6502
Å
Cell b
3.6502
Å
Cell c
24.1619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd4Y5
Li
1.00 · 10.0%
Nd
4.00 · 40.0%
Y
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0346
eV/atom
Corrected total energy
-52.9727
eV
Raw total energy
-52.9727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.3442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

NdY2 Li Nd

Computed at

2023-10-11 10:01:47

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113699).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006113699
data_agm006113699
_cell_length_a     3.65019
_cell_length_b     3.65019
_cell_length_c     24.16188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.93082
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.18378 1.00000
  Nd2 Nd 0.00000 0.00000 0.39470 1.00000
  Nd3 Nd 0.00000 0.00000 0.60530 1.00000
  Nd4 Nd 0.00000 0.00000 0.81622 1.00000
  Y1 Y 0.50000 0.50000 0.07975 1.00000
  Y2 Y 0.50000 0.50000 0.28936 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.71064 1.00000
  Y5 Y 0.50000 0.50000 0.92025 1.00000
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